N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide

C21H30N4O3S2 — CID 55940011

IUPACN-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)c2cccn2Cc2cccs2)CC1
InChIInChI=1S/C21H30N4O3S2/c1-22(18-7-3-2-4-8-18)30(27,28)25-14-12-23(13-15-25)21(26)20-10-5-11-24(20)17-19-9-6-16-29-19/h5-6,9-11,16,18H,2-4,7-8,12-15,17H2,1H3
InChIKeyRZIBITGLDJCBMO-UHFFFAOYSA-N
MW450.63 g/mol
LogP2.87
Rot. Bonds6

About N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide

N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide (PubChem CID 55940011) has the molecular formula C21H30N4O3S2 and a molecular weight of 450.63 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
PubChem CID55940011
Molecular FormulaC21H30N4O3S2
Molecular Weight450.63 g/mol
Exact Mass450.18
IUPAC NameN-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)c2cccn2Cc2cccs2)CC1
InChIInChI=1S/C21H30N4O3S2/c1-22(18-7-3-2-4-8-18)30(27,28)25-14-12-23(13-15-25)21(26)20-10-5-11-24(20)17-19-9-6-16-29-19/h5-6,9-11,16,18H,2-4,7-8,12-15,17H2,1H3
InChIKeyRZIBITGLDJCBMO-UHFFFAOYSA-N
XLogP2.87
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.63
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide
CID 55930197
(4-aminopiperidin-1-yl)-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone;hydrochloride
CID 119376847
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 95589892
2-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]acetic acid
CID 119178450
(3R)-1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610662
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 55929893
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 95293574
[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]methanone
CID 55928780
1-[1-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperidin-4-yl]piperidin-2-one
CID 99818850
N-[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 55599260
N-cyclohexyl-N-methyl-4-[3-(4-methylphenyl)thiophene-2-carbonyl]piperazine-1-sulfonamide
CID 55599951
N-cyclohexyl-N-methyl-4-[4-(trifluoromethyl)benzoyl]piperazine-1-sulfonamide
CID 34107789

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide?
The IUPAC name of N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide (CID 55940011) is N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide?
The canonical SMILES for N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide is CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)c2cccn2Cc2cccs2)CC1.
What is the InChIKey of N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide?
The InChIKey is RZIBITGLDJCBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S2/c1-22(18-7-3-2-4-8-18)30(27,28)25-14-12-23(13-15-25)21(26)20-10-5-11-24(20)17-19-9-6-16-29-19/h5-6,9-11,16,18H,2-4,7-8,12-15,17H2,1H3.
What are the key properties of N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide?
N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide has a molecular weight of 450.63 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-4-[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]piperazine-1-sulfonamide is sourced from PubChem (CID 55940011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).