(2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide

C25H27BrN2O3S2 — CID 99807988

IUPAC(2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C25H27BrN2O3S2/c1-3-4-5-19-6-10-22(11-7-19)28-33(30,31)24-16-12-21(13-17-24)27-25(29)18(2)32-23-14-8-20(26)9-15-23/h6-18,28H,3-5H2,1-2H3,(H,27,29)/t18-/m0/s1
InChIKeySVWOSLVIEVREPQ-SFHVURJKSA-N
MW547.54 g/mol
LogP6.71
Rot. Bonds10

About (2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide

(2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide (PubChem CID 99807988) has the molecular formula C25H27BrN2O3S2 and a molecular weight of 547.54 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide
PubChem CID99807988
Molecular FormulaC25H27BrN2O3S2
Molecular Weight547.54 g/mol
Exact Mass546.06
IUPAC Name(2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide
SMILESCCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C25H27BrN2O3S2/c1-3-4-5-19-6-10-22(11-7-19)28-33(30,31)24-16-12-21(13-17-24)27-25(29)18(2)32-23-14-8-20(26)9-15-23/h6-18,28H,3-5H2,1-2H3,(H,27,29)/t18-/m0/s1
InChIKeySVWOSLVIEVREPQ-SFHVURJKSA-N
XLogP6.71
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 22774827
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-phenylpropanamide
CID 22776010
N-(4-fluorophenyl)-2-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfanylpropanamide
CID 22781714
2-(4-bromophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4821866
(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94027359
(2S)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 41326927
(2S)-N-(4-bromophenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 126133104
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
CID 21169748
(2S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126187597
N-(4-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 2954412
(2S)-N-(4-bromophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553826
(2S)-2-(4-bromophenyl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 7785397

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide?
The IUPAC name of (2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide (CID 99807988) is (2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide is CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide?
The InChIKey is SVWOSLVIEVREPQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27BrN2O3S2/c1-3-4-5-19-6-10-22(11-7-19)28-33(30,31)24-16-12-21(13-17-24)27-25(29)18(2)32-23-14-8-20(26)9-15-23/h6-18,28H,3-5H2,1-2H3,(H,27,29)/t18-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide?
(2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide has a molecular weight of 547.54 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)sulfanyl-N-[4-[(4-butylphenyl)sulfamoyl]phenyl]propanamide is sourced from PubChem (CID 99807988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).