1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene

C28H26ClN2O5S- — CID 175022536

IUPAC1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene
SMILESCOc1ccc(N(c2ccc(N(Cc3ccccc3Cl)[C@@H](C)CC(=O)O)c3ccccc23)S(=O)[O-])cc1
InChIInChI=1S/C28H27ClN2O5S/c1-19(17-28(32)33)30(18-20-7-3-6-10-25(20)29)26-15-16-27(24-9-5-4-8-23(24)26)31(37(34)35)21-11-13-22(36-2)14-12-21/h3-16,19H,17-18H2,1-2H3,(H,32,33)(H,34,35)/p-1/t19-/m0/s1
InChIKeyBYUOLYZSKPLZEE-IBGZPJMESA-M
MW538.05 g/mol
LogP6.30
Rot. Bonds10

About 1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene

1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene (PubChem CID 175022536) has the molecular formula C28H26ClN2O5S- and a molecular weight of 538.05 g/mol. Its IUPAC name is 1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene.

Molecular Properties

Compound Name1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene
PubChem CID175022536
Molecular FormulaC28H26ClN2O5S-
Molecular Weight538.05 g/mol
Exact Mass537.13
IUPAC Name1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene
SMILESCOc1ccc(N(c2ccc(N(Cc3ccccc3Cl)[C@@H](C)CC(=O)O)c3ccccc23)S(=O)[O-])cc1
InChIInChI=1S/C28H27ClN2O5S/c1-19(17-28(32)33)30(18-20-7-3-6-10-25(20)29)26-15-16-27(24-9-5-4-8-23(24)26)31(37(34)35)21-11-13-22(36-2)14-12-21/h3-16,19H,17-18H2,1-2H3,(H,32,33)(H,34,35)/p-1/t19-/m0/s1
InChIKeyBYUOLYZSKPLZEE-IBGZPJMESA-M
XLogP6.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.05
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
CID 151455442
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
methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate
CID 164842876
N-[(2-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 7510019
(2R)-2-[(2-chlorophenyl)methyl-methylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8541611
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125085609
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125085610
2-(2-chlorophenyl)-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]acetamide
CID 100630978
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125078468
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132732226
N-[(2-chlorophenyl)methyl]-2-(4-methoxyphenyl)-N-methylacetamide
CID 78768556
N-[(4-chlorophenyl)methyl]-2-[(2-chlorophenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetamide
CID 71904798

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene?
The IUPAC name of 1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene (CID 175022536) is 1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene.
What is the SMILES notation for 1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene?
The canonical SMILES for 1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene is COc1ccc(N(c2ccc(N(Cc3ccccc3Cl)[C@@H](C)CC(=O)O)c3ccccc23)S(=O)[O-])cc1.
What is the InChIKey of 1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene?
The InChIKey is BYUOLYZSKPLZEE-IBGZPJMESA-M. The full InChI is InChI=1S/C28H27ClN2O5S/c1-19(17-28(32)33)30(18-20-7-3-6-10-25(20)29)26-15-16-27(24-9-5-4-8-23(24)26)31(37(34)35)21-11-13-22(36-2)14-12-21/h3-16,19H,17-18H2,1-2H3,(H,32,33)(H,34,35)/p-1/t19-/m0/s1.
What are the key properties of 1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene?
1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene has a molecular weight of 538.05 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene is sourced from PubChem (CID 175022536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).