4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide

C21H30BrN3O3S — CID 52908654

IUPAC4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CCC[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C21H30BrN3O3S/c22-20-9-8-18(29(27,28)23-17-6-7-17)13-19(20)21(26)25-12-4-5-16(15-25)14-24-10-2-1-3-11-24/h8-9,13,16-17,23H,1-7,10-12,14-15H2/t16-/m0/s1
InChIKeyVJRUCOZQWVANKB-INIZCTEOSA-N
MW484.46 g/mol
LogP3.23
Rot. Bonds6

About 4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide

4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 52908654) has the molecular formula C21H30BrN3O3S and a molecular weight of 484.46 g/mol. Its IUPAC name is 4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide
PubChem CID52908654
Molecular FormulaC21H30BrN3O3S
Molecular Weight484.46 g/mol
Exact Mass483.12
IUPAC Name4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide
SMILESO=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CCC[C@@H](CN2CCCCC2)C1
InChIInChI=1S/C21H30BrN3O3S/c22-20-9-8-18(29(27,28)23-17-6-7-17)13-19(20)21(26)25-12-4-5-16(15-25)14-24-10-2-1-3-11-24/h8-9,13,16-17,23H,1-7,10-12,14-15H2/t16-/m0/s1
InChIKeyVJRUCOZQWVANKB-INIZCTEOSA-N
XLogP3.23
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-cyclopropyl-3-[(3R)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 52908652
4-bromo-N-cyclopropyl-3-(3-ethylpiperidine-1-carbonyl)benzenesulfonamide
CID 55654688
2-bromo-5-(cyclopropylsulfamoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 56509479
N-cyclopropyl-4-methyl-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119490233
2-bromo-5-(cyclopropylsulfamoyl)benzoate
CID 7128950
4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 126768787
4-(3-aminopiperidine-1-carbonyl)-N-cyclopropylbenzenesulfonamide
CID 119379774
2-bromo-5-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 43216879
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-N-cyclopropyl-4-methylbenzenesulfonamide
CID 119594513
4-bromo-3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 55456659
(5-amino-2-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107209671
(2-bromo-5-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 81117928

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide (CID 52908654) is 4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide is O=C(c1cc(S(=O)(=O)NC2CC2)ccc1Br)N1CCC[C@@H](CN2CCCCC2)C1.
What is the InChIKey of 4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is VJRUCOZQWVANKB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30BrN3O3S/c22-20-9-8-18(29(27,28)23-17-6-7-17)13-19(20)21(26)25-12-4-5-16(15-25)14-24-10-2-1-3-11-24/h8-9,13,16-17,23H,1-7,10-12,14-15H2/t16-/m0/s1.
What are the key properties of 4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide?
4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 484.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclopropyl-3-[(3S)-3-(piperidin-1-ylmethyl)piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 52908654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).