N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide

C38H46BrClN6O7S2 — CID 174330732

IUPACN-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1N1CCN(C)CC1.COc1ccc(S(=O)(=O)Nc2ccccc2C(C)=O)cc1N1CCN(C)CC1
InChIInChI=1S/C20H25N3O4S.C18H21BrClN3O3S/c1-15(24)17-6-4-5-7-18(17)21-28(25,26)16-8-9-20(27-3)19(14-16)23-12-10-22(2)11-13-23;1-22-7-9-23(10-8-22)17-12-14(4-6-18(17)26-2)27(24,25)21-13-3-5-15(19)16(20)11-13/h4-9,14,21H,10-13H2,1-3H3;3-6,11-12,21H,7-10H2,1-2H3
InChIKeyMPCANUVTMOHBGW-UHFFFAOYSA-N
MW878.31 g/mol
LogP6.11
Rot. Bonds11

About N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide

N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide (PubChem CID 174330732) has the molecular formula C38H46BrClN6O7S2 and a molecular weight of 878.31 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
PubChem CID174330732
Molecular FormulaC38H46BrClN6O7S2
Molecular Weight878.31 g/mol
Exact Mass876.17
IUPAC NameN-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1N1CCN(C)CC1.COc1ccc(S(=O)(=O)Nc2ccccc2C(C)=O)cc1N1CCN(C)CC1
InChIInChI=1S/C20H25N3O4S.C18H21BrClN3O3S/c1-15(24)17-6-4-5-7-18(17)21-28(25,26)16-8-9-20(27-3)19(14-16)23-12-10-22(2)11-13-23;1-22-7-9-23(10-8-22)17-12-14(4-6-18(17)26-2)27(24,25)21-13-3-5-15(19)16(20)11-13/h4-9,14,21H,10-13H2,1-3H3;3-6,11-12,21H,7-10H2,1-2H3
InChIKeyMPCANUVTMOHBGW-UHFFFAOYSA-N
XLogP6.11
TPSA140.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.31
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 6918647
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-phenylbenzenesulfonamide
CID 18180082
2-bromo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide;hydrochloride
CID 44533201
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 18180115
N-[4-[(2-acetylphenyl)sulfamoyl]-2-methoxyphenyl]acetamide
CID 8603481
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18180114
N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-4-methoxy-3-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 43904484
3-chloro-4-methoxy-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 99967101
5-(benzenesulfonamido)-2-(4-methylpiperazin-1-yl)benzoic acid
CID 50766128
1-(3-chloro-4-methylphenyl)-3-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]urea
CID 15541334
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-3-chloro-4-methoxybenzenesulfonamide
CID 42448544
tert-butyl 4-[5-[(5-chloronaphthalen-2-yl)sulfonylamino]-2-methoxyphenyl]piperazine-1-carboxylate
CID 151991692

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The IUPAC name of N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide (CID 174330732) is N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Br)c(Cl)c2)cc1N1CCN(C)CC1.COc1ccc(S(=O)(=O)Nc2ccccc2C(C)=O)cc1N1CCN(C)CC1.
What is the InChIKey of N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
The InChIKey is MPCANUVTMOHBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S.C18H21BrClN3O3S/c1-15(24)17-6-4-5-7-18(17)21-28(25,26)16-8-9-20(27-3)19(14-16)23-12-10-22(2)11-13-23;1-22-7-9-23(10-8-22)17-12-14(4-6-18(17)26-2)27(24,25)21-13-3-5-15(19)16(20)11-13/h4-9,14,21H,10-13H2,1-3H3;3-6,11-12,21H,7-10H2,1-2H3.
What are the key properties of N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide?
N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide has a molecular weight of 878.31 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide;N-(4-bromo-3-chlorophenyl)-4-methoxy-3-(4-methylpiperazin-1-yl)benzenesulfonamide is sourced from PubChem (CID 174330732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).