N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride

C17H24ClN3O2S2 — CID 120998697

IUPACN-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride
SMILESCc1csc(-c2cccc(S(=O)(=O)NCC3(N)CCCCC3)c2)n1.Cl
InChIInChI=1S/C17H23N3O2S2.ClH/c1-13-11-23-16(20-13)14-6-5-7-15(10-14)24(21,22)19-12-17(18)8-3-2-4-9-17;/h5-7,10-11,19H,2-4,8-9,12,18H2,1H3;1H
InChIKeyDVVJEVXVLVKHPS-UHFFFAOYSA-N
MW401.99 g/mol
LogP3.48
Rot. Bonds5

About N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride

N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride (PubChem CID 120998697) has the molecular formula C17H24ClN3O2S2 and a molecular weight of 401.99 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride
PubChem CID120998697
Molecular FormulaC17H24ClN3O2S2
Molecular Weight401.99 g/mol
Exact Mass401.10
IUPAC NameN-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride
SMILESCc1csc(-c2cccc(S(=O)(=O)NCC3(N)CCCCC3)c2)n1.Cl
InChIInChI=1S/C17H23N3O2S2.ClH/c1-13-11-23-16(20-13)14-6-5-7-15(10-14)24(21,22)19-12-17(18)8-3-2-4-9-17;/h5-7,10-11,19H,2-4,8-9,12,18H2,1H3;1H
InChIKeyDVVJEVXVLVKHPS-UHFFFAOYSA-N
XLogP3.48
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.99
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride (CID 120998697) is N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride is Cc1csc(-c2cccc(S(=O)(=O)NCC3(N)CCCCC3)c2)n1.Cl.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride?
The InChIKey is DVVJEVXVLVKHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2.ClH/c1-13-11-23-16(20-13)14-6-5-7-15(10-14)24(21,22)19-12-17(18)8-3-2-4-9-17;/h5-7,10-11,19H,2-4,8-9,12,18H2,1H3;1H.
What are the key properties of N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride?
N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride has a molecular weight of 401.99 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclohexyl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120998697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).