N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide

C18H29N3O3S2 — CID 4788112

IUPACN-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
SMILESCC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H29N3O3S2/c1-15(18(22)19-14-16-6-3-2-4-7-16)20-9-11-21(12-10-20)26(23,24)17-8-5-13-25-17/h5,8,13,15-16H,2-4,6-7,9-12,14H2,1H3,(H,19,22)
InChIKeyXBXNUNZRCLBNKF-UHFFFAOYSA-N
MW399.58 g/mol
LogP2.14
Rot. Bonds6

About N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide

N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide (PubChem CID 4788112) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
PubChem CID4788112
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC NameN-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide
SMILESCC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H29N3O3S2/c1-15(18(22)19-14-16-6-3-2-4-7-16)20-9-11-21(12-10-20)26(23,24)17-8-5-13-25-17/h5,8,13,15-16H,2-4,6-7,9-12,14H2,1H3,(H,19,22)
InChIKeyXBXNUNZRCLBNKF-UHFFFAOYSA-N
XLogP2.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
The IUPAC name of N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide (CID 4788112) is N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide is CC(C(=O)NCC1CCCCC1)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
The InChIKey is XBXNUNZRCLBNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-15(18(22)19-14-16-6-3-2-4-7-16)20-9-11-21(12-10-20)26(23,24)17-8-5-13-25-17/h5,8,13,15-16H,2-4,6-7,9-12,14H2,1H3,(H,19,22).
What are the key properties of N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide?
N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide has a molecular weight of 399.58 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propanamide is sourced from PubChem (CID 4788112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).