N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide

C16H25N3O4S — CID 52504590

IUPACN-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESC[C@H]1CCCN([C@@H](C)CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H25N3O4S/c1-13-4-3-9-18(11-13)14(2)10-17-24(22,23)12-15-5-7-16(8-6-15)19(20)21/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyHJHSVHLABUXQHV-KBPBESRZSA-N
MW355.46 g/mol
LogP2.13
Rot. Bonds7

About N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide

N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 52504590) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide
PubChem CID52504590
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC NameN-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide
SMILESC[C@H]1CCCN([C@@H](C)CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H25N3O4S/c1-13-4-3-9-18(11-13)14(2)10-17-24(22,23)12-15-5-7-16(8-6-15)19(20)21/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyHJHSVHLABUXQHV-KBPBESRZSA-N
XLogP2.13
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.13
H-Bond Donors ≤ 51
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

1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
cis-[(Methylethyl)sulfonyl][2-(4-nitrophenyl)cyclopentyl]amine
CID 11120538
1-Benzylsulfonyl-4-[(2-nitrophenyl)methyl]piperazine
CID 1340543
1-Benzylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1342707
1-[(4-Nitrobenzyl)sulfonyl]-4-phenylpiperazine
CID 1506691
N-Hydroxy-2-[(4-nitro-benzyl)-phenylmethanesulfonyl-amino]-acetamide
CID 10762262
4-[4-[(3-Methylphenyl)methyl]piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 51360652
2-[(4-Nitrophenyl)methyl]-4-(4-phenylpiperidin-1-yl)-1,2-thiazolidine 1,1-dioxide
CID 51360653
1-(4-Nitrobenzyl)-4-(1-propanesulfonyl)piperazine
CID 770702
4-[4-(Cyclopropylmethyl)piperazin-1-yl]-2-[(4-nitrophenyl)methyl]-1,2-thiazolidine 1,1-dioxide
CID 46902692
N,N,N'-trimethyl-N'-[2-[(4-nitrophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]ethane-1,2-diamine
CID 46902694
N-[(4-nitrophenyl)methyl]-N-prop-2-enylethenesulfonamide
CID 53245416

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide (CID 52504590) is N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide is C[C@H]1CCCN([C@@H](C)CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is HJHSVHLABUXQHV-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-13-4-3-9-18(11-13)14(2)10-17-24(22,23)12-15-5-7-16(8-6-15)19(20)21/h5-8,13-14,17H,3-4,9-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide?
N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(3S)-3-methylpiperidin-1-yl]propyl]-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 52504590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).