2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine

C27H33ClN6O4S — CID 14232896

IUPAC2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCN(c4ccccc4Cl)CC3)cc2c1
InChIInChI=1S/C27H33ClN6O4S/c1-38-21-10-8-19-9-11-22(18-20(19)17-21)39(36,37)32-24(6-4-12-31-27(29)30)26(35)34-15-13-33(14-16-34)25-7-3-2-5-23(25)28/h2-3,5,7-11,17-18,24,32H,4,6,12-16H2,1H3,(H4,29,30,31)/t24-/m0/s1
InChIKeyJWKYJRNAMHELOE-DEOSSOPVSA-N
MW573.12 g/mol
LogP2.55
Rot. Bonds10

About 2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine

2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine (PubChem CID 14232896) has the molecular formula C27H33ClN6O4S and a molecular weight of 573.12 g/mol. Its IUPAC name is 2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine
PubChem CID14232896
Molecular FormulaC27H33ClN6O4S
Molecular Weight573.12 g/mol
Exact Mass572.20
IUPAC Name2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine
SMILESCOc1ccc2ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCN(c4ccccc4Cl)CC3)cc2c1
InChIInChI=1S/C27H33ClN6O4S/c1-38-21-10-8-19-9-11-22(18-20(19)17-21)39(36,37)32-24(6-4-12-31-27(29)30)26(35)34-15-13-33(14-16-34)25-7-3-2-5-23(25)28/h2-3,5,7-11,17-18,24,32H,4,6,12-16H2,1H3,(H4,29,30,31)/t24-/m0/s1
InChIKeyJWKYJRNAMHELOE-DEOSSOPVSA-N
XLogP2.55
TPSA143.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.12
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465
methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
CID 86735332
2-[[(2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoyl]-(oxolan-2-ylmethyl)amino]acetic acid;molecular nitrogen
CID 86734950
2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine
CID 56999932
N-[3-hydroxy-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-methoxybenzenesulfonamide
CID 4108774
2-[benzyl-[(2S)-5-(diaminomethylideneamino)-2-[(6,7-dimethoxynaphthalen-2-yl)sulfonylamino]pentanoyl]amino]acetic acid;molecular nitrogen
CID 86735377
potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane
CID 169429216
3,4-dimethoxy-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862831
N-[(2S)-1-(azepan-1-yl)-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724353
2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate
CID 70086984
3-chloro-N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862849
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54460606

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine?
The IUPAC name of 2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine (CID 14232896) is 2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine.
What is the SMILES notation for 2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine?
The canonical SMILES for 2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine is COc1ccc2ccc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCN(c4ccccc4Cl)CC3)cc2c1.
What is the InChIKey of 2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine?
The InChIKey is JWKYJRNAMHELOE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33ClN6O4S/c1-38-21-10-8-19-9-11-22(18-20(19)17-21)39(36,37)32-24(6-4-12-31-27(29)30)26(35)34-15-13-33(14-16-34)25-7-3-2-5-23(25)28/h2-3,5,7-11,17-18,24,32H,4,6,12-16H2,1H3,(H4,29,30,31)/t24-/m0/s1.
What are the key properties of 2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine?
2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine has a molecular weight of 573.12 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine is sourced from PubChem (CID 14232896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).