(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid

C28H27ClN2O5S — CID 151455442

IUPAC(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N(Cc3ccc(Cl)cc3)[C@@H](C)CC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C28H27ClN2O5S/c1-19(17-28(32)33)31(18-20-7-9-21(29)10-8-20)27-16-15-26(24-5-3-4-6-25(24)27)30-37(34,35)23-13-11-22(36-2)12-14-23/h3-16,19,30H,17-18H2,1-2H3,(H,32,33)/t19-/m0/s1
InChIKeyPHIWAXHPVIVCHF-IBGZPJMESA-N
MW539.05 g/mol
LogP6.17
Rot. Bonds10

About (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid

(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid (PubChem CID 151455442) has the molecular formula C28H27ClN2O5S and a molecular weight of 539.05 g/mol. Its IUPAC name is (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
PubChem CID151455442
Molecular FormulaC28H27ClN2O5S
Molecular Weight539.05 g/mol
Exact Mass538.13
IUPAC Name(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N(Cc3ccc(Cl)cc3)[C@@H](C)CC(=O)O)c3ccccc23)cc1
InChIInChI=1S/C28H27ClN2O5S/c1-19(17-28(32)33)31(18-20-7-9-21(29)10-8-20)27-16-15-26(24-5-3-4-6-25(24)27)30-37(34,35)23-13-11-22(36-2)12-14-23/h3-16,19,30H,17-18H2,1-2H3,(H,32,33)/t19-/m0/s1
InChIKeyPHIWAXHPVIVCHF-IBGZPJMESA-N
XLogP6.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.05
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate
CID 167691589
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate
CID 164842876
(3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid
CID 150238640
methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate
CID 164842852
dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[(2-chlorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;methyl (3S)-3-[(2-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate;oxido formate
CID 167611625
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetamide
CID 177380626
(2S)-3-(4-hydroxyphenyl)-2-[[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]propanoic acid
CID 155531206
1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene
CID 175022536
2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid
CID 123439973
4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766845
2-(4-chlorophenoxy)-N-[4-(naphthalen-1-ylsulfamoyl)phenyl]propanamide
CID 21173554

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid?
The IUPAC name of (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid (CID 151455442) is (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid is COc1ccc(S(=O)(=O)Nc2ccc(N(Cc3ccc(Cl)cc3)[C@@H](C)CC(=O)O)c3ccccc23)cc1.
What is the InChIKey of (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid?
The InChIKey is PHIWAXHPVIVCHF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H27ClN2O5S/c1-19(17-28(32)33)31(18-20-7-9-21(29)10-8-20)27-16-15-26(24-5-3-4-6-25(24)27)30-37(34,35)23-13-11-22(36-2)12-14-23/h3-16,19,30H,17-18H2,1-2H3,(H,32,33)/t19-/m0/s1.
What are the key properties of (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid?
(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid has a molecular weight of 539.05 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid is sourced from PubChem (CID 151455442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).