(4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride

C26H34Cl2N4O4S2 — CID 22628209

IUPAC(4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2C(=O)N2CCSCC2)CC1
InChIInChI=1S/C26H33ClN4O4S2.ClH/c27-21-5-1-20-16-23(8-4-19(20)15-21)37(34,35)30-9-10-31(25(32)18-2-6-22(28)7-3-18)24(17-30)26(33)29-11-13-36-14-12-29;/h1,4-5,8,15-16,18,22,24H,2-3,6-7,9-14,17,28H2;1H
InChIKeyPSLPIPXLFONXQT-UHFFFAOYSA-N
MW601.62 g/mol
LogP3.21
Rot. Bonds4

About (4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride

(4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 22628209) has the molecular formula C26H34Cl2N4O4S2 and a molecular weight of 601.62 g/mol. Its IUPAC name is (4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
PubChem CID22628209
Molecular FormulaC26H34Cl2N4O4S2
Molecular Weight601.62 g/mol
Exact Mass600.14
IUPAC Name(4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
SMILESCl.NC1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2C(=O)N2CCSCC2)CC1
InChIInChI=1S/C26H33ClN4O4S2.ClH/c27-21-5-1-20-16-23(8-4-19(20)15-21)37(34,35)30-9-10-31(25(32)18-2-6-22(28)7-3-18)24(17-30)26(33)29-11-13-36-14-12-29;/h1,4-5,8,15-16,18,22,24H,2-3,6-7,9-14,17,28H2;1H
InChIKeyPSLPIPXLFONXQT-UHFFFAOYSA-N
XLogP3.21
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.62
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboximidamide
CID 22628232
4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride
CID 22627950
1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea
CID 57259824
(3-aminocyclopentyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119678248
(3-aminocyclopentyl)-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 119678354
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(6-methyl-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid
CID 22709879
[4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 57099771
4-(6-chloronaphthalen-2-yl)sulfonyl-1-(4-pyridin-3-ylbenzoyl)piperazine-2-carboxamide;hydrochloride
CID 22709993
2-[4-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazine-2-carbonyl]piperazin-1-yl]acetic acid
CID 139897720
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]carbamate
CID 22627937
tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate
CID 22627941

Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride (CID 22628209) is (4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride is Cl.NC1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2C(=O)N2CCSCC2)CC1.
What is the InChIKey of (4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride?
The InChIKey is PSLPIPXLFONXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O4S2.ClH/c27-21-5-1-20-16-23(8-4-19(20)15-21)37(34,35)30-9-10-31(25(32)18-2-6-22(28)7-3-18)24(17-30)26(33)29-11-13-36-14-12-29;/h1,4-5,8,15-16,18,22,24H,2-3,6-7,9-14,17,28H2;1H.
What are the key properties of (4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride?
(4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 601.62 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 22628209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).