4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C17H27ClN4O3S — CID 50875412

IUPAC4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN(C)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C17H27ClN4O3S/c1-20(2)8-4-7-19-17(23)14-5-6-15(18)16(13-14)26(24,25)22-11-9-21(3)10-12-22/h5-6,13H,4,7-12H2,1-3H3,(H,19,23)
InChIKeyXCOAYNNKJQVLJZ-UHFFFAOYSA-N
MW402.95 g/mol
LogP0.96
Rot. Bonds7

About 4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 50875412) has the molecular formula C17H27ClN4O3S and a molecular weight of 402.95 g/mol. Its IUPAC name is 4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID50875412
Molecular FormulaC17H27ClN4O3S
Molecular Weight402.95 g/mol
Exact Mass402.15
IUPAC Name4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN(C)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C17H27ClN4O3S/c1-20(2)8-4-7-19-17(23)14-5-6-15(18)16(13-14)26(24,25)22-11-9-21(3)10-12-22/h5-6,13H,4,7-12H2,1-3H3,(H,19,23)
InChIKeyXCOAYNNKJQVLJZ-UHFFFAOYSA-N
XLogP0.96
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-pentylbenzamide
CID 99969242
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-propylbenzamide
CID 70702635
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 99969256
4-chloro-N-[3-(N-ethylanilino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24550601
4-chloro-N-[3-(4-ethylpiperazin-1-yl)propyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55660146
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[3-(dimethylamino)propyl]benzamide
CID 109060231
4-chloro-N-[2-(N-methylanilino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27298071
4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969266
4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998
4-chloro-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 56919777
4-methyl-3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-phenylpropyl)benzamide
CID 99968757
N-[3-(dimethylamino)propyl]-3-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 134037246

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 50875412) is 4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN(C)CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is XCOAYNNKJQVLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O3S/c1-20(2)8-4-7-19-17(23)14-5-6-15(18)16(13-14)26(24,25)22-11-9-21(3)10-12-22/h5-6,13H,4,7-12H2,1-3H3,(H,19,23).
What are the key properties of 4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 402.95 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 50875412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).