2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine

C28H40ClN5O3S — CID 56999932

IUPAC2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine
SMILESCC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCCl)CC2)c1
InChIInChI=1S/C28H40ClN5O3S/c1-28(2,22-8-4-3-5-9-22)23-10-6-11-24(20-23)38(36,37)33-25(12-7-17-32-27(30)31)26(35)34-18-14-21(13-16-29)15-19-34/h3-6,8-11,20-21,25,33H,7,12-19H2,1-2H3,(H4,30,31,32)
InChIKeyKXLWRVHCRPVFAB-UHFFFAOYSA-N
MW562.18 g/mol
LogP3.58
Rot. Bonds12

About 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine

2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine (PubChem CID 56999932) has the molecular formula C28H40ClN5O3S and a molecular weight of 562.18 g/mol. Its IUPAC name is 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine.

Molecular Properties

Compound Name2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine
PubChem CID56999932
Molecular FormulaC28H40ClN5O3S
Molecular Weight562.18 g/mol
Exact Mass561.25
IUPAC Name2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine
SMILESCC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCCl)CC2)c1
InChIInChI=1S/C28H40ClN5O3S/c1-28(2,22-8-4-3-5-9-22)23-10-6-11-24(20-23)38(36,37)33-25(12-7-17-32-27(30)31)26(35)34-18-14-21(13-16-29)15-19-34/h3-6,8-11,20-21,25,33H,7,12-19H2,1-2H3,(H4,30,31,32)
InChIKeyKXLWRVHCRPVFAB-UHFFFAOYSA-N
XLogP3.58
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.18
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid
CID 54096088
2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid
CID 23198972
2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate
CID 70086984
2-[(4S)-5-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]-1-nitroguanidine
CID 10579040
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
CID 66994465
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
2-[(4S)-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxo-5-pyrrolidin-1-ylpentyl]guanidine
CID 10599067
2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 14232896
2-[(4S)-5-[4-(2,2-difluoroethyl)piperidin-1-yl]-4-[(3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 10673722
2-[(4S)-5-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 10719537
ethyl (2R,4R)-4-methyl-1-[(2S)-5-[[(E)-N'-nitrocarbamimidoyl]amino]-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidine-2-carboxylate
CID 135531362
N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide
CID 139791279

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine?
The IUPAC name of 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine (CID 56999932) is 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine.
What is the SMILES notation for 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine?
The canonical SMILES for 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine is CC(C)(c1ccccc1)c1cccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCCl)CC2)c1.
What is the InChIKey of 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine?
The InChIKey is KXLWRVHCRPVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN5O3S/c1-28(2,22-8-4-3-5-9-22)23-10-6-11-24(20-23)38(36,37)33-25(12-7-17-32-27(30)31)26(35)34-18-14-21(13-16-29)15-19-34/h3-6,8-11,20-21,25,33H,7,12-19H2,1-2H3,(H4,30,31,32).
What are the key properties of 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine?
2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine has a molecular weight of 562.18 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine is sourced from PubChem (CID 56999932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).