2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine

C13H20N4O3S — CID 22802145

IUPAC2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine
SMILESCc1ccc(S(=O)(=O)C(=O)[C@@H](N)CCCN=C(N)N)cc1
InChIInChI=1S/C13H20N4O3S/c1-9-4-6-10(7-5-9)21(19,20)12(18)11(14)3-2-8-17-13(15)16/h4-7,11H,2-3,8,14H2,1H3,(H4,15,16,17)/t11-/m0/s1
InChIKeyMPOPNFYGBHVZJM-NSHDSACASA-N
MW312.40 g/mol
LogP-0.32
Rot. Bonds6

About 2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine

2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine (PubChem CID 22802145) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine
PubChem CID22802145
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine
SMILESCc1ccc(S(=O)(=O)C(=O)[C@@H](N)CCCN=C(N)N)cc1
InChIInChI=1S/C13H20N4O3S/c1-9-4-6-10(7-5-9)21(19,20)12(18)11(14)3-2-8-17-13(15)16/h4-7,11H,2-3,8,14H2,1H3,(H4,15,16,17)/t11-/m0/s1
InChIKeyMPOPNFYGBHVZJM-NSHDSACASA-N
XLogP-0.32
TPSA141.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

silver (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 22982496
lithium 2-amino-5-(diaminomethylideneamino)pentanoate
CID 23698044
2-[(2-amino-3-phenylpropanoyl)-(4-methylphenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 118276301
(2S)-2-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methyl-N-(4-methylphenyl)sulfonylpentanamide;hydrochloride
CID 88731386
ethyl (2R)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 10130416
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate
CID 131665058
4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 117068293
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoate);cobalt(2+)
CID 87871094
sodium (2S)-2-amino-5-(diaminomethylideneamino)pentanoate
CID 23693954
5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride
CID 23516240
ethyl (2S)-2-amino-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 45073230
ethyl 2-amino-5-(diaminomethylideneamino)pentanoate;dihydrate
CID 175283381

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine?
The IUPAC name of 2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine (CID 22802145) is 2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine.
What is the SMILES notation for 2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine?
The canonical SMILES for 2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine is Cc1ccc(S(=O)(=O)C(=O)[C@@H](N)CCCN=C(N)N)cc1.
What is the InChIKey of 2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine?
The InChIKey is MPOPNFYGBHVZJM-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9-4-6-10(7-5-9)21(19,20)12(18)11(14)3-2-8-17-13(15)16/h4-7,11H,2-3,8,14H2,1H3,(H4,15,16,17)/t11-/m0/s1.
What are the key properties of 2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine?
2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine has a molecular weight of 312.40 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-amino-5-(4-methylphenyl)sulfonyl-5-oxopentyl]guanidine is sourced from PubChem (CID 22802145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).