(3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide

C24H29BrN4O4S — CID 99967743

IUPAC(3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)cc2)CC1
InChIInChI=1S/C24H29BrN4O4S/c1-27-13-15-28(16-14-27)24(31)18-4-8-21(9-5-18)26-23(30)19-3-2-12-29(17-19)34(32,33)22-10-6-20(25)7-11-22/h4-11,19H,2-3,12-17H2,1H3,(H,26,30)/t19-/m0/s1
InChIKeyBJMLHAJEVBTXDY-IBGZPJMESA-N
MW549.49 g/mol
LogP2.88
Rot. Bonds5

About (3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide

(3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide (PubChem CID 99967743) has the molecular formula C24H29BrN4O4S and a molecular weight of 549.49 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
PubChem CID99967743
Molecular FormulaC24H29BrN4O4S
Molecular Weight549.49 g/mol
Exact Mass548.11
IUPAC Name(3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)cc2)CC1
InChIInChI=1S/C24H29BrN4O4S/c1-27-13-15-28(16-14-27)24(31)18-4-8-21(9-5-18)26-23(30)19-3-2-12-29(17-19)34(32,33)22-10-6-20(25)7-11-22/h4-11,19H,2-3,12-17H2,1H3,(H,26,30)/t19-/m0/s1
InChIKeyBJMLHAJEVBTXDY-IBGZPJMESA-N
XLogP2.88
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 132682302
methyl 4-[[(3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 2234292
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 41302452
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 126380948
(3S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 99967841
(3R)-1-(3-chloro-4-ethoxyphenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 99967868
(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 41302306
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 41302469
1-(4-bromophenyl)sulfonyl-N-[1-(4-methoxybenzoyl)-2,3-dihydroindol-6-yl]piperidine-3-carboxamide
CID 133159547
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide (CID 99967743) is (3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide is CN1CCN(C(=O)c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(Br)cc4)C3)cc2)CC1.
What is the InChIKey of (3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide?
The InChIKey is BJMLHAJEVBTXDY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29BrN4O4S/c1-27-13-15-28(16-14-27)24(31)18-4-8-21(9-5-18)26-23(30)19-3-2-12-29(17-19)34(32,33)22-10-6-20(25)7-11-22/h4-11,19H,2-3,12-17H2,1H3,(H,26,30)/t19-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide?
(3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide has a molecular weight of 549.49 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 99967743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).