N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide

C20H18FN3O4S3 — CID 167476363

IUPACN-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)C2CC2)ccc1NSc1cnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H18FN3O4S3/c1-28-17-10-13(19(25)24-31(26,27)15-7-8-15)4-9-16(17)23-30-18-11-22-20(29-18)12-2-5-14(21)6-3-12/h2-6,9-11,15,23H,7-8H2,1H3,(H,24,25)
InChIKeyKGDWVPRUDXTYTP-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.30
Rot. Bonds8

About N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide

N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide (PubChem CID 167476363) has the molecular formula C20H18FN3O4S3 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide
PubChem CID167476363
Molecular FormulaC20H18FN3O4S3
Molecular Weight479.58 g/mol
Exact Mass479.04
IUPAC NameN-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)C2CC2)ccc1NSc1cnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C20H18FN3O4S3/c1-28-17-10-13(19(25)24-31(26,27)15-7-8-15)4-9-16(17)23-30-18-11-22-20(29-18)12-2-5-14(21)6-3-12/h2-6,9-11,15,23H,7-8H2,1H3,(H,24,25)
InChIKeyKGDWVPRUDXTYTP-UHFFFAOYSA-N
XLogP4.30
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide?
The IUPAC name of N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide (CID 167476363) is N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide.
What is the SMILES notation for N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide?
The canonical SMILES for N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide is COc1cc(C(=O)NS(=O)(=O)C2CC2)ccc1NSc1cnc(-c2ccc(F)cc2)s1.
What is the InChIKey of N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide?
The InChIKey is KGDWVPRUDXTYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S3/c1-28-17-10-13(19(25)24-31(26,27)15-7-8-15)4-9-16(17)23-30-18-11-22-20(29-18)12-2-5-14(21)6-3-12/h2-6,9-11,15,23H,7-8H2,1H3,(H,24,25).
What are the key properties of N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide?
N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide has a molecular weight of 479.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide is sourced from PubChem (CID 167476363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).