bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea

C38H42N6O10S2 — CID 161454629

IUPACbis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea
SMILESC[C@@H]1CCCN1S(=O)(=O)c1ccc(N)cc1.C[C@@H]1CCCN1S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1.O=C=Nc1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C18H21N3O3S.C11H16N2O2S.C7H5NO.2CO2/c1-14-6-5-13-21(14)25(23,24)17-11-9-16(10-12-17)20-18(22)19-15-7-3-2-4-8-15;1-9-3-2-8-13(9)16(14,15)11-6-4-10(12)5-7-11;9-6-8-7-4-2-1-3-5-7;2*2-1-3/h2-4,7-12,14H,5-6,13H2,1H3,(H2,19,20,22);4-7,9H,2-3,8,12H2,1H3;1-5H;;/t14-;9-;;;/m11.../s1
InChIKeyWAZJWQLFWOOBHW-RNNHGLAPSA-N
MW806.92 g/mol
LogP5.43
Rot. Bonds7

About bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea

bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea (PubChem CID 161454629) has the molecular formula C38H42N6O10S2 and a molecular weight of 806.92 g/mol. Its IUPAC name is bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea.

Molecular Properties

Compound Namebis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea
PubChem CID161454629
Molecular FormulaC38H42N6O10S2
Molecular Weight806.92 g/mol
Exact Mass806.24
IUPAC Namebis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea
SMILESC[C@@H]1CCCN1S(=O)(=O)c1ccc(N)cc1.C[C@@H]1CCCN1S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1.O=C=Nc1ccccc1.O=C=O.O=C=O
InChIInChI=1S/C18H21N3O3S.C11H16N2O2S.C7H5NO.2CO2/c1-14-6-5-13-21(14)25(23,24)17-11-9-16(10-12-17)20-18(22)19-15-7-3-2-4-8-15;1-9-3-2-8-13(9)16(14,15)11-6-4-10(12)5-7-11;9-6-8-7-4-2-1-3-5-7;2*2-1-3/h2-4,7-12,14H,5-6,13H2,1H3,(H2,19,20,22);4-7,9H,2-3,8,12H2,1H3;1-5H;;/t14-;9-;;;/m11.../s1
InChIKeyWAZJWQLFWOOBHW-RNNHGLAPSA-N
XLogP5.43
TPSA239.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]urea
CID 27521233
1-[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]-N-phenylpiperidine-3-carboxamide
CID 46662394
N'-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]ethanimidamide
CID 144713635
1-(4-methylphenyl)-3-[4-[2-(2-phenylacetyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 146860428
2-[cyclopentyl-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]sulfonylamino]-N-phenylacetamide
CID 3202258
(2R)-2-methyl-1-[4-[(E)-2-phenylethenyl]phenyl]sulfonylpyrrolidine
CID 59100261
1-(4-methylphenyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]sulfonylphenyl]thiourea
CID 27522605
N-(4-chlorophenyl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8762440
N-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pentanamide
CID 17217685
3-[(2S)-2-methylpyrrolidin-1-yl]sulfonylaniline
CID 93391248
3-(2-methylpyrrolidin-1-yl)sulfonylaniline
CID 60973434
1-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]-3-propan-2-ylthiourea
CID 27519312

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea?
The IUPAC name of bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea (CID 161454629) is bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea.
What is the SMILES notation for bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea?
The canonical SMILES for bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea is C[C@@H]1CCCN1S(=O)(=O)c1ccc(N)cc1.C[C@@H]1CCCN1S(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1.O=C=Nc1ccccc1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea?
The InChIKey is WAZJWQLFWOOBHW-RNNHGLAPSA-N. The full InChI is InChI=1S/C18H21N3O3S.C11H16N2O2S.C7H5NO.2CO2/c1-14-6-5-13-21(14)25(23,24)17-11-9-16(10-12-17)20-18(22)19-15-7-3-2-4-8-15;1-9-3-2-8-13(9)16(14,15)11-6-4-10(12)5-7-11;9-6-8-7-4-2-1-3-5-7;2*2-1-3/h2-4,7-12,14H,5-6,13H2,1H3,(H2,19,20,22);4-7,9H,2-3,8,12H2,1H3;1-5H;;/t14-;9-;;;/m11.../s1.
What are the key properties of bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea?
bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea has a molecular weight of 806.92 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea is sourced from PubChem (CID 161454629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).