N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide

C28H27ClN3O3S2+ — CID 7040890

IUPACN-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H26ClN3O3S2/c29-25-15-16-26(36-25)37(34,35)30-24-13-11-23(12-14-24)28(33)32-19-17-31(18-20-32)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,27,30H,17-20H2/p+1
InChIKeyZQLVLPJMGWZMOW-UHFFFAOYSA-O
MW553.13 g/mol
LogP4.33
Rot. Bonds7

About N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide

N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide (PubChem CID 7040890) has the molecular formula C28H27ClN3O3S2+ and a molecular weight of 553.13 g/mol. Its IUPAC name is N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide
PubChem CID7040890
Molecular FormulaC28H27ClN3O3S2+
Molecular Weight553.13 g/mol
Exact Mass552.12
IUPAC NameN-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H26ClN3O3S2/c29-25-15-16-26(36-25)37(34,35)30-24-13-11-23(12-14-24)28(33)32-19-17-31(18-20-32)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,27,30H,17-20H2/p+1
InChIKeyZQLVLPJMGWZMOW-UHFFFAOYSA-O
XLogP4.33
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.13
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-benzhydrylpiperazine-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide
CID 2353026
5-chloro-N-[4-(4-methyl-2,3-dihydroquinoxaline-1-carbonyl)phenyl]thiophene-2-sulfonamide
CID 166202253
4-[(5-chlorothiophen-2-yl)sulfonylamino]benzoate
CID 7040231
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
CID 43834597
5-(4-benzhydrylpiperazine-1-carbonyl)-2-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 4192101
N-[4-[(5-chlorothiophen-2-yl)sulfonylamino]phenyl]sulfonylbenzamide
CID 22772945
N-[4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]benzamide
CID 46564070
4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide
CID 7040269
(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041253
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone
CID 6989243
5-chloro-N-[4-(N-methylanilino)phenyl]thiophene-2-sulfonamide
CID 112986155
N-[2-(4-benzylpiperazine-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide
CID 2337129

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide?
The IUPAC name of N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide (CID 7040890) is N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide?
The canonical SMILES for N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide?
The InChIKey is ZQLVLPJMGWZMOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H26ClN3O3S2/c29-25-15-16-26(36-25)37(34,35)30-24-13-11-23(12-14-24)28(33)32-19-17-31(18-20-32)27(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,27,30H,17-20H2/p+1.
What are the key properties of N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide?
N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide has a molecular weight of 553.13 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide is sourced from PubChem (CID 7040890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).