N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide

C14H18N4O4S — CID 95767268

IUPACN-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
SMILESCC(C)(C)[S@@](=O)CCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H18N4O4S/c1-14(2,3)23(22)7-6-15-13(19)12-10-8-9(18(20)21)4-5-11(10)16-17-12/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,16,17)/t23-/m0/s1
InChIKeySNZPSEHWWABKBW-QHCPKHFHSA-N
MW338.39 g/mol
LogP1.75
Rot. Bonds5

About N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide

N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide (PubChem CID 95767268) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
PubChem CID95767268
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC NameN-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
SMILESCC(C)(C)[S@@](=O)CCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H18N4O4S/c1-14(2,3)23(22)7-6-15-13(19)12-10-8-9(18(20)21)4-5-11(10)16-17-12/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,16,17)/t23-/m0/s1
InChIKeySNZPSEHWWABKBW-QHCPKHFHSA-N
XLogP1.75
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(R)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide
CID 95767269
N-(3-hydroxybutyl)-5-nitro-1H-indazole-3-carboxamide
CID 111429041
N-(3-aminobutyl)-5-nitro-1H-indazole-3-carboxamide
CID 119495670
N-(4-hydroxy-2,2-dimethylpentyl)-5-nitro-1H-indazole-3-carboxamide
CID 111480035
N-(1-hydroxypropan-2-yl)-5-nitro-1H-indazole-3-carboxamide
CID 78856338
5-nitro-N-(3-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide;hydrochloride
CID 119391354
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
methyl 2-methyl-2-[(5-nitro-1H-indazole-3-carbonyl)amino]pentanoate
CID 60582343
N-[(2S)-1-aminopropan-2-yl]-5-nitro-1H-indazole-3-carboxamide;hydrochloride
CID 120504848
N-cycloheptyl-5-nitro-1H-indazole-3-carboxamide
CID 35375238
5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-indazole-3-carboxamide
CID 119510662
N-[(4-fluoro-3-methylphenyl)methyl]-5-nitro-1H-indazole-3-carboxamide
CID 35413572

Frequently Asked Questions

What is the IUPAC name of N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide?
The IUPAC name of N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide (CID 95767268) is N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide is CC(C)(C)[S@@](=O)CCNC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide?
The InChIKey is SNZPSEHWWABKBW-QHCPKHFHSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-14(2,3)23(22)7-6-15-13(19)12-10-8-9(18(20)21)4-5-11(10)16-17-12/h4-5,8H,6-7H2,1-3H3,(H,15,19)(H,16,17)/t23-/m0/s1.
What are the key properties of N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide?
N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(S)-tert-butylsulfinyl]ethyl]-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 95767268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).