4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide

C19H31ClN4O3S — CID 139937742

IUPAC4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCCCCNCCNC2CCCCC2)ccc1Cl
InChIInChI=1S/C19H31ClN4O3S/c20-17-9-8-15(14-18(17)28(21,26)27)19(25)24-11-5-4-10-22-12-13-23-16-6-2-1-3-7-16/h8-9,14,16,22-23H,1-7,10-13H2,(H,24,25)(H2,21,26,27)
InChIKeyXMFKJNQQMNLFIF-UHFFFAOYSA-N
MW431.00 g/mol
LogP2.01
Rot. Bonds11

About 4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide

4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide (PubChem CID 139937742) has the molecular formula C19H31ClN4O3S and a molecular weight of 431.00 g/mol. Its IUPAC name is 4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide
PubChem CID139937742
Molecular FormulaC19H31ClN4O3S
Molecular Weight431.00 g/mol
Exact Mass430.18
IUPAC Name4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide
SMILESNS(=O)(=O)c1cc(C(=O)NCCCCNCCNC2CCCCC2)ccc1Cl
InChIInChI=1S/C19H31ClN4O3S/c20-17-9-8-15(14-18(17)28(21,26)27)19(25)24-11-5-4-10-22-12-13-23-16-6-2-1-3-7-16/h8-9,14,16,22-23H,1-7,10-13H2,(H,24,25)(H2,21,26,27)
InChIKeyXMFKJNQQMNLFIF-UHFFFAOYSA-N
XLogP2.01
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.00
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 512375
3,4-dichloro-N-[2-(cycloheptylamino)ethyl]benzamide
CID 115280931
4-chloro-N-(oxan-3-yl)-3-sulfamoylbenzamide
CID 63599170
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
N-[2-(cycloheptylamino)ethyl]-4-(sulfamoylmethyl)benzamide
CID 119619320
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
4-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-3-sulfamoylbenzamide
CID 103839298
4-chloro-N-cyclohexyl-3-methylsulfonylbenzamide
CID 17456227
4-chloro-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(methylsulfamoyl)benzamide
CID 9473011
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2565326
3-(azepan-1-ylsulfonyl)-4-chloro-N-(cyclopentylmethyl)benzamide
CID 39212135
4-chloro-N-[3-(4-fluorophenyl)sulfanylpropyl]-3-sulfamoylbenzamide
CID 26635699

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide?
The IUPAC name of 4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide (CID 139937742) is 4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide?
The canonical SMILES for 4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide is NS(=O)(=O)c1cc(C(=O)NCCCCNCCNC2CCCCC2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide?
The InChIKey is XMFKJNQQMNLFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClN4O3S/c20-17-9-8-15(14-18(17)28(21,26)27)19(25)24-11-5-4-10-22-12-13-23-16-6-2-1-3-7-16/h8-9,14,16,22-23H,1-7,10-13H2,(H,24,25)(H2,21,26,27).
What are the key properties of 4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide?
4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide has a molecular weight of 431.00 g/mol, XLogP of 2.01, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[2-(cyclohexylamino)ethylamino]butyl]-3-sulfamoylbenzamide is sourced from PubChem (CID 139937742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).