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

C28H30N4O3S2 — CID 16938640

IUPACN-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)c1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)c5ccccc5)cc4)CC3)nc12
InChIInChI=1S/C28H30N4O3S2/c1-20(2)24-10-7-11-25-26(24)29-28(36-25)32-18-16-31(17-19-32)27(33)21-12-14-23(15-13-21)37(34,35)30(3)22-8-5-4-6-9-22/h4-15,20H,16-19H2,1-3H3
InChIKeyQZAYWUMWKIHMOG-UHFFFAOYSA-N
MW534.71 g/mol
LogP5.21
Rot. Bonds6

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

N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 16938640) has the molecular formula C28H30N4O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID16938640
Molecular FormulaC28H30N4O3S2
Molecular Weight534.71 g/mol
Exact Mass534.18
IUPAC NameN-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)c1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)c5ccccc5)cc4)CC3)nc12
InChIInChI=1S/C28H30N4O3S2/c1-20(2)24-10-7-11-25-26(24)29-28(36-25)32-18-16-31(17-19-32)27(33)21-12-14-23(15-13-21)37(34,35)30(3)22-8-5-4-6-9-22/h4-15,20H,16-19H2,1-3H3
InChIKeyQZAYWUMWKIHMOG-UHFFFAOYSA-N
XLogP5.21
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dibutyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981623
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981621
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 41115150
N-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
N-cyclohexyl-4-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981887
N-butyl-N-methyl-4-[4-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 25319467
4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
CID 41116271
N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981833
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-cyclopentyl-N-methylbenzenesulfonamide
CID 43947336
N-methyl-4-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43981803

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (CID 16938640) is N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is CC(C)c1cccc2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N(C)c5ccccc5)cc4)CC3)nc12.
What is the InChIKey of N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is QZAYWUMWKIHMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-20(2)24-10-7-11-25-26(24)29-28(36-25)32-18-16-31(17-19-32)27(33)21-12-14-23(15-13-21)37(34,35)30(3)22-8-5-4-6-9-22/h4-15,20H,16-19H2,1-3H3.
What are the key properties of N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 534.71 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenyl-4-[4-(4-propan-2-yl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 16938640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).