6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide

C24H29ClN4O3S — CID 11271771

IUPAC6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCC(C)N1CCC(N2CC[C@H](N(CC#N)S(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)CC1
InChIInChI=1S/C24H29ClN4O3S/c1-17(2)27-11-7-21(8-12-27)28-13-9-23(24(28)30)29(14-10-26)33(31,32)22-6-4-18-15-20(25)5-3-19(18)16-22/h3-6,15-17,21,23H,7-9,11-14H2,1-2H3/t23-/m0/s1
InChIKeyHDKCHSCKEDAVLM-QHCPKHFHSA-N
MW489.04 g/mol
LogP3.48
Rot. Bonds6

About 6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 11271771) has the molecular formula C24H29ClN4O3S and a molecular weight of 489.04 g/mol. Its IUPAC name is 6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
PubChem CID11271771
Molecular FormulaC24H29ClN4O3S
Molecular Weight489.04 g/mol
Exact Mass488.16
IUPAC Name6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCC(C)N1CCC(N2CC[C@H](N(CC#N)S(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)CC1
InChIInChI=1S/C24H29ClN4O3S/c1-17(2)27-11-7-21(8-12-27)28-13-9-23(24(28)30)29(14-10-26)33(31,32)22-6-4-18-15-20(25)5-3-19(18)16-22/h3-6,15-17,21,23H,7-9,11-14H2,1-2H3/t23-/m0/s1
InChIKeyHDKCHSCKEDAVLM-QHCPKHFHSA-N
XLogP3.48
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.04
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(aminomethyl)-6-chloro-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)piperidin-3-yl]naphthalene-2-sulfonamide
CID 70334028
6-chloro-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 11247921
6-chloro-N-(cyanomethyl)-N-[1-(1-morpholin-4-yl-1-oxopropan-2-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 22017239
methyl 2-[(6-chloro-1-benzothiophen-2-yl)sulfonyl-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]amino]acetate
CID 11168514
6-chloro-N-[1-(1-cyanopiperidin-4-yl)-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 72792092
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-2-oxo-1-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pyrrolidin-3-yl]amino]acetic acid
CID 10279694
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-propan-2-ylpropanamide
CID 69361639
(2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(cyanomethyl)-N-propan-2-ylpropanamide
CID 10174132
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-ethyl-N-methylpropanamide
CID 10239102
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(3,5-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
CID 10143974
2-[(6-chloronaphthalen-2-yl)sulfonyl-[(3R)-1-[(2S)-1-(4-methyl-5-oxo-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]amino]acetamide
CID 10144418
(2S)-2-[(3S)-3-[(2-amino-2-oxoethyl)-(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]-N-(2-hydroxyethyl)-N-methylpropanamide
CID 69360293

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 11271771) is 6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide is CC(C)N1CCC(N2CC[C@H](N(CC#N)S(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)CC1.
What is the InChIKey of 6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is HDKCHSCKEDAVLM-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29ClN4O3S/c1-17(2)27-11-7-21(8-12-27)28-13-9-23(24(28)30)29(14-10-26)33(31,32)22-6-4-18-15-20(25)5-3-19(18)16-22/h3-6,15-17,21,23H,7-9,11-14H2,1-2H3/t23-/m0/s1.
What are the key properties of 6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 489.04 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(cyanomethyl)-N-[(3S)-2-oxo-1-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 11271771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).