N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide

C16H18ClN5O4S3 — CID 87546885

IUPACN-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCNS(=O)(=O)c2cn(C)cn2)cs1
InChIInChI=1S/C16H18ClN5O4S3/c1-11-13(17)4-3-5-14(11)28(23,24)21-16-20-12(9-27-16)6-7-19-29(25,26)15-8-22(2)10-18-15/h3-5,8-10,19H,6-7H2,1-2H3,(H,20,21)
InChIKeyBHIDMTIWLFOOCH-UHFFFAOYSA-N
MW476.01 g/mol
LogP2.16
Rot. Bonds8

About N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide

N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 87546885) has the molecular formula C16H18ClN5O4S3 and a molecular weight of 476.01 g/mol. Its IUPAC name is N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID87546885
Molecular FormulaC16H18ClN5O4S3
Molecular Weight476.01 g/mol
Exact Mass475.02
IUPAC NameN-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCNS(=O)(=O)c2cn(C)cn2)cs1
InChIInChI=1S/C16H18ClN5O4S3/c1-11-13(17)4-3-5-14(11)28(23,24)21-16-20-12(9-27-16)6-7-19-29(25,26)15-8-22(2)10-18-15/h3-5,8-10,19H,6-7H2,1-2H3,(H,20,21)
InChIKeyBHIDMTIWLFOOCH-UHFFFAOYSA-N
XLogP2.16
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.01
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide (CID 87546885) is N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CCNS(=O)(=O)c2cn(C)cn2)cs1.
What is the InChIKey of N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is BHIDMTIWLFOOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O4S3/c1-11-13(17)4-3-5-14(11)28(23,24)21-16-20-12(9-27-16)6-7-19-29(25,26)15-8-22(2)10-18-15/h3-5,8-10,19H,6-7H2,1-2H3,(H,20,21).
What are the key properties of N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide?
N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 476.01 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-chloro-2-methylphenyl)sulfonylamino]-1,3-thiazol-4-yl]ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 87546885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).