4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide

C27H33BrN4O5S3 — CID 161392591

IUPAC4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide
SMILESNc1nc(-c2ccc(S(=O)(=O)NC3CCCC3)cc2)cs1.O=C(CBr)c1ccc(S(=O)(=O)NC2CCCC2)cc1
InChIInChI=1S/C14H17N3O2S2.C13H16BrNO3S/c15-14-16-13(9-20-14)10-5-7-12(8-6-10)21(18,19)17-11-3-1-2-4-11;14-9-13(16)10-5-7-12(8-6-10)19(17,18)15-11-3-1-2-4-11/h5-9,11,17H,1-4H2,(H2,15,16);5-8,11,15H,1-4,9H2
InChIKeyVTEJLZOPJSWAHZ-UHFFFAOYSA-N
MW669.69 g/mol
LogP5.10
Rot. Bonds9

About 4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide

4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide (PubChem CID 161392591) has the molecular formula C27H33BrN4O5S3 and a molecular weight of 669.69 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide
PubChem CID161392591
Molecular FormulaC27H33BrN4O5S3
Molecular Weight669.69 g/mol
Exact Mass668.08
IUPAC Name4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide
SMILESNc1nc(-c2ccc(S(=O)(=O)NC3CCCC3)cc2)cs1.O=C(CBr)c1ccc(S(=O)(=O)NC2CCCC2)cc1
InChIInChI=1S/C14H17N3O2S2.C13H16BrNO3S/c15-14-16-13(9-20-14)10-5-7-12(8-6-10)21(18,19)17-11-3-1-2-4-11;14-9-13(16)10-5-7-12(8-6-10)19(17,18)15-11-3-1-2-4-11/h5-9,11,17H,1-4H2,(H2,15,16);5-8,11,15H,1-4,9H2
InChIKeyVTEJLZOPJSWAHZ-UHFFFAOYSA-N
XLogP5.10
TPSA148.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.69
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide?
The IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide (CID 161392591) is 4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide?
The canonical SMILES for 4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide is Nc1nc(-c2ccc(S(=O)(=O)NC3CCCC3)cc2)cs1.O=C(CBr)c1ccc(S(=O)(=O)NC2CCCC2)cc1.
What is the InChIKey of 4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide?
The InChIKey is VTEJLZOPJSWAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S2.C13H16BrNO3S/c15-14-16-13(9-20-14)10-5-7-12(8-6-10)21(18,19)17-11-3-1-2-4-11;14-9-13(16)10-5-7-12(8-6-10)19(17,18)15-11-3-1-2-4-11/h5-9,11,17H,1-4H2,(H2,15,16);5-8,11,15H,1-4,9H2.
What are the key properties of 4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide?
4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide has a molecular weight of 669.69 g/mol, XLogP of 5.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-thiazol-4-yl)-N-cyclopentylbenzenesulfonamide;4-(2-bromoacetyl)-N-cyclopentylbenzenesulfonamide is sourced from PubChem (CID 161392591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).