N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide

C25H24N4O3S2 — CID 44898453

IUPACN-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4nc5ccccc5s4)CC3)c2)cc1
InChIInChI=1S/C25H24N4O3S2/c1-18-9-11-21(12-10-18)34(31,32)27-20-6-4-5-19(17-20)24(30)28-13-15-29(16-14-28)25-26-22-7-2-3-8-23(22)33-25/h2-12,17,27H,13-16H2,1H3
InChIKeyJKFUHOGHFXCEQO-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.37
Rot. Bonds5

About N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide

N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 44898453) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID44898453
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC NameN-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4nc5ccccc5s4)CC3)c2)cc1
InChIInChI=1S/C25H24N4O3S2/c1-18-9-11-21(12-10-18)34(31,32)27-20-6-4-5-19(17-20)24(30)28-13-15-29(16-14-28)25-26-22-7-2-3-8-23(22)33-25/h2-12,17,27H,13-16H2,1H3
InChIKeyJKFUHOGHFXCEQO-UHFFFAOYSA-N
XLogP4.37
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-chlorobenzenesulfonamide
CID 44898462
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43981707
N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 44898466
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042647
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121042646
3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121043097
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121042642
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 70781900
(3-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320248
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,1,3-benzoxadiazol-5-yl)methanone
CID 70706577

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide (CID 44898453) is N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N3CCN(c4nc5ccccc5s4)CC3)c2)cc1.
What is the InChIKey of N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is JKFUHOGHFXCEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-18-9-11-21(12-10-18)34(31,32)27-20-6-4-5-19(17-20)24(30)28-13-15-29(16-14-28)25-26-22-7-2-3-8-23(22)33-25/h2-12,17,27H,13-16H2,1H3.
What are the key properties of N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 492.63 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 44898453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).