4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide

C25H32ClF2N5O3S — CID 58589396

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide
SMILESCN(C)CC1CNCCN1C(=O)N1CCC[C@H](N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H32ClF2N5O3S/c1-30(2)16-21-15-29-11-13-32(21)25(34)31-12-3-4-20(17-31)33(24-14-19(27)7-10-23(24)28)37(35,36)22-8-5-18(26)6-9-22/h5-10,14,20-21,29H,3-4,11-13,15-17H2,1-2H3/t20-,21?/m0/s1
InChIKeyBXJNFAYPQIUPKG-BGERDNNASA-N
MW556.08 g/mol
LogP3.23
Rot. Bonds6

About 4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide (PubChem CID 58589396) has the molecular formula C25H32ClF2N5O3S and a molecular weight of 556.08 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide
PubChem CID58589396
Molecular FormulaC25H32ClF2N5O3S
Molecular Weight556.08 g/mol
Exact Mass555.19
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide
SMILESCN(C)CC1CNCCN1C(=O)N1CCC[C@H](N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H32ClF2N5O3S/c1-30(2)16-21-15-29-11-13-32(21)25(34)31-12-3-4-20(17-31)33(24-14-19(27)7-10-23(24)28)37(35,36)22-8-5-18(26)6-9-22/h5-10,14,20-21,29H,3-4,11-13,15-17H2,1-2H3/t20-,21?/m0/s1
InChIKeyBXJNFAYPQIUPKG-BGERDNNASA-N
XLogP3.23
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.08
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(2,5-difluorophenyl)-N-[1-[4-(hydroxyamino)benzoyl]azepan-4-yl]benzenesulfonamide;ethane
CID 142212485
N-(1-benzoylpiperidin-4-yl)-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 58718366
N-(1-benzoylpiperidin-4-yl)-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide;methane
CID 159944956
4-chloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298347
N-cycloheptyl-4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788666
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119378427
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 55407096
4-fluoro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 60807173
4-chloro-N-cyclopropyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 106631237
N-(3,5-dichlorophenyl)-1-[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]pyrrolidine-2-carboxamide
CID 55613853
N-(1-acetylpiperidin-4-yl)-4-chloro-N-cyclopropylbenzenesulfonamide
CID 4081892
3-(4-chloro-N-(2,5-difluorophenyl)anilino)-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 142212472

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide (CID 58589396) is 4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide is CN(C)CC1CNCCN1C(=O)N1CCC[C@H](N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide?
The InChIKey is BXJNFAYPQIUPKG-BGERDNNASA-N. The full InChI is InChI=1S/C25H32ClF2N5O3S/c1-30(2)16-21-15-29-11-13-32(21)25(34)31-12-3-4-20(17-31)33(24-14-19(27)7-10-23(24)28)37(35,36)22-8-5-18(26)6-9-22/h5-10,14,20-21,29H,3-4,11-13,15-17H2,1-2H3/t20-,21?/m0/s1.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide has a molecular weight of 556.08 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[(3S)-1-[2-[(dimethylamino)methyl]piperazine-1-carbonyl]piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 58589396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).