[(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea

C49H59N7O9S3 — CID 161255000

IUPAC[(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3CN3CCCC3)cc2)cc1.Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3COS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H29N3O6S2.C23H30N4O3S/c1-19-5-9-21(10-6-19)27-26(30)28-22-11-15-24(16-12-22)36(31,32)29-17-3-4-23(29)18-35-37(33,34)25-13-7-20(2)8-14-25;1-18-6-8-19(9-7-18)24-23(28)25-20-10-12-22(13-11-20)31(29,30)27-16-4-5-21(27)17-26-14-2-3-15-26/h5-16,23H,3-4,17-18H2,1-2H3,(H2,27,28,30);6-13,21H,2-5,14-17H2,1H3,(H2,24,25,28)/t23-;21-/m00/s1
InChIKeyVBUFCWXGXCCKMB-IECDAOIRSA-N
MW986.25 g/mol
LogP8.39
Rot. Bonds14

About [(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea

[(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea (PubChem CID 161255000) has the molecular formula C49H59N7O9S3 and a molecular weight of 986.25 g/mol. Its IUPAC name is [(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea.

Molecular Properties

Compound Name[(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea
PubChem CID161255000
Molecular FormulaC49H59N7O9S3
Molecular Weight986.25 g/mol
Exact Mass985.35
IUPAC Name[(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3CN3CCCC3)cc2)cc1.Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3COS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H29N3O6S2.C23H30N4O3S/c1-19-5-9-21(10-6-19)27-26(30)28-22-11-15-24(16-12-22)36(31,32)29-17-3-4-23(29)18-35-37(33,34)25-13-7-20(2)8-14-25;1-18-6-8-19(9-7-18)24-23(28)25-20-10-12-22(13-11-20)31(29,30)27-16-4-5-21(27)17-26-14-2-3-15-26/h5-16,23H,3-4,17-18H2,1-2H3,(H2,27,28,30);6-13,21H,2-5,14-17H2,1H3,(H2,24,25,28)/t23-;21-/m00/s1
InChIKeyVBUFCWXGXCCKMB-IECDAOIRSA-N
XLogP8.39
TPSA203.63 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.25
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea with MolForge

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Related Compounds

[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 135125504
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 52505369
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 178107657
1-(4-chlorophenyl)-3-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]urea
CID 41194713
N-(4-ethylphenyl)-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 16836945
1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea
CID 7280428
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl propanoate
CID 140981307
N-[[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-N'-(4-methylphenyl)oxamide
CID 7286014
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
methyl 4-[[2-[(2S)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetyl]amino]benzoate
CID 26562171

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea?
The IUPAC name of [(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea (CID 161255000) is [(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea.
What is the SMILES notation for [(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea?
The canonical SMILES for [(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea is Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3CN3CCCC3)cc2)cc1.Cc1ccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCC[C@H]3COS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea?
The InChIKey is VBUFCWXGXCCKMB-IECDAOIRSA-N. The full InChI is InChI=1S/C26H29N3O6S2.C23H30N4O3S/c1-19-5-9-21(10-6-19)27-26(30)28-22-11-15-24(16-12-22)36(31,32)29-17-3-4-23(29)18-35-37(33,34)25-13-7-20(2)8-14-25;1-18-6-8-19(9-7-18)24-23(28)25-20-10-12-22(13-11-20)31(29,30)27-16-4-5-21(27)17-26-14-2-3-15-26/h5-16,23H,3-4,17-18H2,1-2H3,(H2,27,28,30);6-13,21H,2-5,14-17H2,1H3,(H2,24,25,28)/t23-;21-/m00/s1.
What are the key properties of [(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea?
[(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea has a molecular weight of 986.25 g/mol, XLogP of 8.39, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea is sourced from PubChem (CID 161255000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).