2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide

C18H18N4O4S2 — CID 56522258

IUPAC2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C18H18N4O4S2/c1-13-11-15(22(23)24)4-5-17(13)28(25,26)20-8-2-3-18-21-16(12-27-18)14-6-9-19-10-7-14/h4-7,9-12,20H,2-3,8H2,1H3
InChIKeyAGBRMGYEVPBTMU-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.33
Rot. Bonds8

About 2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide

2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide (PubChem CID 56522258) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide
PubChem CID56522258
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC Name2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCc1nc(-c2ccncc2)cs1
InChIInChI=1S/C18H18N4O4S2/c1-13-11-15(22(23)24)4-5-17(13)28(25,26)20-8-2-3-18-21-16(12-27-18)14-6-9-19-10-7-14/h4-7,9-12,20H,2-3,8H2,1H3
InChIKeyAGBRMGYEVPBTMU-UHFFFAOYSA-N
XLogP3.33
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 110317831
N-hexyl-2-methyl-4-nitrobenzenesulfonamide
CID 37477665
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
2-methyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110318286
4-ethyl-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 110317833
2-methyl-N-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 110317740
N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide
CID 104594003
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
4-fluoro-2-nitro-N-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]aniline
CID 154750254
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
N-methyl-1-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]methanamine
CID 4550670
3-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 62667234

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide?
The IUPAC name of 2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide (CID 56522258) is 2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCCc1nc(-c2ccncc2)cs1.
What is the InChIKey of 2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide?
The InChIKey is AGBRMGYEVPBTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-13-11-15(22(23)24)4-5-17(13)28(25,26)20-8-2-3-18-21-16(12-27-18)14-6-9-19-10-7-14/h4-7,9-12,20H,2-3,8H2,1H3.
What are the key properties of 2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide?
2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide has a molecular weight of 418.50 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-nitro-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 56522258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).