4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide

C20H17ClN4O5S2 — CID 4501031

IUPAC4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17ClN4O5S2/c21-16-8-5-14(11-18(16)25(27)28)19(26)23-20-22-17(12-31-20)13-3-6-15(7-4-13)32(29,30)24-9-1-2-10-24/h3-8,11-12H,1-2,9-10H2,(H,22,23,26)
InChIKeyJOJWZKNNMFFUMR-UHFFFAOYSA-N
MW492.97 g/mol
LogP4.41
Rot. Bonds6

About 4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide

4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 4501031) has the molecular formula C20H17ClN4O5S2 and a molecular weight of 492.97 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID4501031
Molecular FormulaC20H17ClN4O5S2
Molecular Weight492.97 g/mol
Exact Mass492.03
IUPAC Name4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17ClN4O5S2/c21-16-8-5-14(11-18(16)25(27)28)19(26)23-20-22-17(12-31-20)13-3-6-15(7-4-13)32(29,30)24-9-1-2-10-24/h3-8,11-12H,1-2,9-10H2,(H,22,23,26)
InChIKeyJOJWZKNNMFFUMR-UHFFFAOYSA-N
XLogP4.41
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.97
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2314903
N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-3,5-dichloro-4-methoxybenzamide
CID 18848621
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4693642
4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4071488
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 3492947
4-chloro-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 17372210
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 3433357
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 32622585
4-chloro-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 4796819
1-methyl-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55469802

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide (CID 4501031) is 4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)cs1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is JOJWZKNNMFFUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5S2/c21-16-8-5-14(11-18(16)25(27)28)19(26)23-20-22-17(12-31-20)13-3-6-15(7-4-13)32(29,30)24-9-1-2-10-24/h3-8,11-12H,1-2,9-10H2,(H,22,23,26).
What are the key properties of 4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide?
4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 492.97 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4501031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).