N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

C23H27N3O3S2 — CID 20971949

IUPACN-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-2-6-16-9-12-19(13-10-16)31(28,29)26-18-11-14-21-20(15-18)24-23(30-21)25-22(27)17-7-4-3-5-8-17/h9-15,17,26H,2-8H2,1H3,(H,24,25,27)
InChIKeyQTCKTRRBQDSQKJ-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.57
Rot. Bonds7

About N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 20971949) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID20971949
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC NameN-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESCCCc1ccc(S(=O)(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)cc1
InChIInChI=1S/C23H27N3O3S2/c1-2-6-16-9-12-19(13-10-16)31(28,29)26-18-11-14-21-20(15-18)24-23(30-21)25-22(27)17-7-4-3-5-8-17/h9-15,17,26H,2-8H2,1H3,(H,24,25,27)
InChIKeyQTCKTRRBQDSQKJ-UHFFFAOYSA-N
XLogP5.57
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 20971949) is N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is CCCc1ccc(S(=O)(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)cc1.
What is the InChIKey of N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is QTCKTRRBQDSQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-2-6-16-9-12-19(13-10-16)31(28,29)26-18-11-14-21-20(15-18)24-23(30-21)25-22(27)17-7-4-3-5-8-17/h9-15,17,26H,2-8H2,1H3,(H,24,25,27).
What are the key properties of N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 457.62 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-propylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 20971949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).