1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene

C27H27BrClN2O5S- — CID 57020624

IUPAC1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene
SMILESO=C(CCc1ccc(Cl)cc1)NCCCCC(C(=O)O)N(c1ccc(-c2ccc(Br)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C27H28BrClN2O5S/c28-22-11-7-20(8-12-22)21-9-15-24(16-10-21)31(37(35)36)25(27(33)34)3-1-2-18-30-26(32)17-6-19-4-13-23(29)14-5-19/h4-5,7-16,25H,1-3,6,17-18H2,(H,30,32)(H,33,34)(H,35,36)/p-1
InChIKeyRZPVTRABRHVLIY-UHFFFAOYSA-M
MW606.95 g/mol
LogP5.74
Rot. Bonds13

About 1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene

1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene (PubChem CID 57020624) has the molecular formula C27H27BrClN2O5S- and a molecular weight of 606.95 g/mol. Its IUPAC name is 1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene.

Molecular Properties

Compound Name1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene
PubChem CID57020624
Molecular FormulaC27H27BrClN2O5S-
Molecular Weight606.95 g/mol
Exact Mass605.05
IUPAC Name1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene
SMILESO=C(CCc1ccc(Cl)cc1)NCCCCC(C(=O)O)N(c1ccc(-c2ccc(Br)cc2)cc1)S(=O)[O-]
InChIInChI=1S/C27H28BrClN2O5S/c28-22-11-7-20(8-12-22)21-9-15-24(16-10-21)31(37(35)36)25(27(33)34)3-1-2-18-30-26(32)17-6-19-4-13-23(29)14-5-19/h4-5,7-16,25H,1-3,6,17-18H2,(H,30,32)(H,33,34)(H,35,36)/p-1
InChIKeyRZPVTRABRHVLIY-UHFFFAOYSA-M
XLogP5.74
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.95
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-4-[[1-carboxy-5-(2-phenoxybutanoylamino)pentyl]-sulfinatoamino]benzene
CID 57055256
(2S)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-(3-phenylpropanoylamino)hexanoic acid
CID 10816934
6-[4-(4-chlorophenyl)butanoylamino]-2-propan-2-ylhexanoic acid
CID 170776958
3-(4-chlorophenyl)-N-[(4S)-4-methylhex-5-enyl]propanamide
CID 142490411
6-[4-(4-chlorophenyl)butanoylamino]hexanoic acid
CID 94966413
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-6-[[2-(2,4-dichlorophenoxy)acetyl]amino]hexanoic acid
CID 23288386
N-(4-chlorobutyl)-3-(4-methylphenyl)propanamide
CID 106845485
N-(3-aminobutyl)-3-(4-bromophenyl)propanamide;hydrochloride
CID 119498486
3-(4-chlorophenyl)-N-(4-piperidin-1-ylbutyl)propanamide
CID 110443247
2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728509
N-[4-(4-chlorophenyl)phenyl]-3-[4-(hydroxymethyl)phenyl]propanamide
CID 68816989
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene?
The IUPAC name of 1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene (CID 57020624) is 1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene.
What is the SMILES notation for 1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene?
The canonical SMILES for 1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene is O=C(CCc1ccc(Cl)cc1)NCCCCC(C(=O)O)N(c1ccc(-c2ccc(Br)cc2)cc1)S(=O)[O-].
What is the InChIKey of 1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene?
The InChIKey is RZPVTRABRHVLIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28BrClN2O5S/c28-22-11-7-20(8-12-22)21-9-15-24(16-10-21)31(37(35)36)25(27(33)34)3-1-2-18-30-26(32)17-6-19-4-13-23(29)14-5-19/h4-5,7-16,25H,1-3,6,17-18H2,(H,30,32)(H,33,34)(H,35,36)/p-1.
What are the key properties of 1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene?
1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene has a molecular weight of 606.95 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[5-[4-(4-bromophenyl)-N-sulfinatoanilino]-5-carboxypentyl]amino]-3-oxopropyl]-4-chlorobenzene is sourced from PubChem (CID 57020624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).