4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide

C16H20N4O4S2 — CID 121415790

IUPAC4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide
SMILESCc1nc(C)c(CNc2ccc(S(=O)(=O)NC3(C)CC3)cc2[N+](=O)[O-])s1
InChIInChI=1S/C16H20N4O4S2/c1-10-15(25-11(2)18-10)9-17-13-5-4-12(8-14(13)20(21)22)26(23,24)19-16(3)6-7-16/h4-5,8,17,19H,6-7,9H2,1-3H3
InChIKeyFLZXZTZRYYWFCZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.11
Rot. Bonds7

About 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide

4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide (PubChem CID 121415790) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide
PubChem CID121415790
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC Name4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide
SMILESCc1nc(C)c(CNc2ccc(S(=O)(=O)NC3(C)CC3)cc2[N+](=O)[O-])s1
InChIInChI=1S/C16H20N4O4S2/c1-10-15(25-11(2)18-10)9-17-13-5-4-12(8-14(13)20(21)22)26(23,24)19-16(3)6-7-16/h4-5,8,17,19H,6-7,9H2,1-3H3
InChIKeyFLZXZTZRYYWFCZ-UHFFFAOYSA-N
XLogP3.11
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.11
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline
CID 112698368
4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406249
3-amino-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-N-(1-methylcyclopropyl)-2,4-dioxoquinazoline-6-sulfonamide
CID 169187257
N-(2,4-dimethylphenyl)-4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 133406251
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2,4-dinitroaniline
CID 133333447
[4-[(1-methylcyclopropyl)sulfamoyl]-2-nitrophenyl] carbamate
CID 175096258
4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133279785
N-(1-adamantylmethyl)-4-methylsulfonyl-2-nitroaniline
CID 7410311
4-[(2-amino-2-methylpropyl)amino]-N-methyl-3-nitrobenzenesulfonamide
CID 78954490
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114678
4-[(2-hydroxy-1-methylcyclohexyl)methylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133344081
4-methylsulfonyl-2-nitro-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 103742861

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide (CID 121415790) is 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide is Cc1nc(C)c(CNc2ccc(S(=O)(=O)NC3(C)CC3)cc2[N+](=O)[O-])s1.
What is the InChIKey of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide?
The InChIKey is FLZXZTZRYYWFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-10-15(25-11(2)18-10)9-17-13-5-4-12(8-14(13)20(21)22)26(23,24)19-16(3)6-7-16/h4-5,8,17,19H,6-7,9H2,1-3H3.
What are the key properties of 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide?
4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-1,3-thiazol-5-yl)methylamino]-N-(1-methylcyclopropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 121415790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).