N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide

C20H29N3O3S2 — CID 20868796

IUPACN-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)N(C)C3CCCCC3)C(C)C)cc2s1
InChIInChI=1S/C20H29N3O3S2/c1-13(2)19(20(24)23(4)15-8-6-5-7-9-15)22-28(25,26)16-10-11-17-18(12-16)27-14(3)21-17/h10-13,15,19,22H,5-9H2,1-4H3
InChIKeyZMSQOXAGZIVTMX-UHFFFAOYSA-N
MW423.60 g/mol
LogP3.70
Rot. Bonds6

About N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide

N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide (PubChem CID 20868796) has the molecular formula C20H29N3O3S2 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
PubChem CID20868796
Molecular FormulaC20H29N3O3S2
Molecular Weight423.60 g/mol
Exact Mass423.17
IUPAC NameN-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
SMILESCc1nc2ccc(S(=O)(=O)NC(C(=O)N(C)C3CCCCC3)C(C)C)cc2s1
InChIInChI=1S/C20H29N3O3S2/c1-13(2)19(20(24)23(4)15-8-6-5-7-9-15)22-28(25,26)16-10-11-17-18(12-16)27-14(3)21-17/h10-13,15,19,22H,5-9H2,1-4H3
InChIKeyZMSQOXAGZIVTMX-UHFFFAOYSA-N
XLogP3.70
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[3-methyl-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]-1,3-benzothiazole-6-sulfonamide
CID 122175716
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(1-phenylethyl)butanamide
CID 20868797
(2S)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]butanamide
CID 92666446
N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868809
N-[(2S)-1-(4-cyclohexylpiperazin-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 92665570
N-(2-methoxy-5-methylphenyl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868815
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 92666438
N-[(2-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868804
(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10269917
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 34247715
2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 3239139
2-methyl-1,3-benzothiazole-6-sulfonyl fluoride
CID 150804150

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The IUPAC name of N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide (CID 20868796) is N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide.
What is the SMILES notation for N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The canonical SMILES for N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide is Cc1nc2ccc(S(=O)(=O)NC(C(=O)N(C)C3CCCCC3)C(C)C)cc2s1.
What is the InChIKey of N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The InChIKey is ZMSQOXAGZIVTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S2/c1-13(2)19(20(24)23(4)15-8-6-5-7-9-15)22-28(25,26)16-10-11-17-18(12-16)27-14(3)21-17/h10-13,15,19,22H,5-9H2,1-4H3.
What are the key properties of N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide has a molecular weight of 423.60 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N,3-dimethyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide is sourced from PubChem (CID 20868796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).