tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate

C25H33IN4O5S — CID 25055032

IUPACtert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate
SMILESCN(C)c1ccc(CNC(=O)C2CN(C(=O)OC(C)(C)C)CCN2S(=O)(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C25H33IN4O5S/c1-25(2,3)35-24(32)29-14-15-30(36(33,34)21-12-8-19(26)9-13-21)22(17-29)23(31)27-16-18-6-10-20(11-7-18)28(4)5/h6-13,22H,14-17H2,1-5H3,(H,27,31)
InChIKeySHKKNUASAYYLDM-UHFFFAOYSA-N
MW628.53 g/mol
LogP3.28
Rot. Bonds6

About tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate

tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 25055032) has the molecular formula C25H33IN4O5S and a molecular weight of 628.53 g/mol. Its IUPAC name is tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate
PubChem CID25055032
Molecular FormulaC25H33IN4O5S
Molecular Weight628.53 g/mol
Exact Mass628.12
IUPAC Nametert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate
SMILESCN(C)c1ccc(CNC(=O)C2CN(C(=O)OC(C)(C)C)CCN2S(=O)(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C25H33IN4O5S/c1-25(2,3)35-24(32)29-14-15-30(36(33,34)21-12-8-19(26)9-13-21)22(17-29)23(31)27-16-18-6-10-20(11-7-18)28(4)5/h6-13,22H,14-17H2,1-5H3,(H,27,31)
InChIKeySHKKNUASAYYLDM-UHFFFAOYSA-N
XLogP3.28
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[2-(dimethylamino)acetyl]-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
CID 25055278
4-(3-aminopropanoyl)-N-[[4-(dimethylamino)phenyl]methyl]-1-(4-iodophenyl)sulfonylpiperazine-2-carboxamide
CID 67412541
tert-butyl (3R)-4-(4-cyclopropylphenyl)sulfonyl-3-[[4-(trifluoromethoxy)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 59703777
tert-butyl (3R)-3-[[3-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59703799
(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923
tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
4-(4-propan-2-ylphenyl)sulfonyl-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylic acid
CID 69101937
4-acetyl-N-[(4-aminophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 25055274
1-(4-acetamidophenyl)sulfonyl-4-acetyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25057106
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate (CID 25055032) is tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate is CN(C)c1ccc(CNC(=O)C2CN(C(=O)OC(C)(C)C)CCN2S(=O)(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is SHKKNUASAYYLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33IN4O5S/c1-25(2,3)35-24(32)29-14-15-30(36(33,34)21-12-8-19(26)9-13-21)22(17-29)23(31)27-16-18-6-10-20(11-7-18)28(4)5/h6-13,22H,14-17H2,1-5H3,(H,27,31).
What are the key properties of tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate?
tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 628.53 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(dimethylamino)phenyl]methylcarbamoyl]-4-(4-iodophenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 25055032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).