2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine

C17H24N4O4S — CID 57060779

IUPAC2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine
SMILESCCN1CCCC1CNC(=O)c1cc(N(CC#N)S(=O)O)ccc1OC
InChIInChI=1S/C17H24N4O4S/c1-3-20-9-4-5-14(20)12-19-17(22)15-11-13(6-7-16(15)25-2)21(10-8-18)26(23)24/h6-7,11,14H,3-5,9-10,12H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyXZQHOLHNPNKBBB-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.38
Rot. Bonds8

About 2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine

2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine (PubChem CID 57060779) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine.

Molecular Properties

Compound Name2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine
PubChem CID57060779
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine
SMILESCCN1CCCC1CNC(=O)c1cc(N(CC#N)S(=O)O)ccc1OC
InChIInChI=1S/C17H24N4O4S/c1-3-20-9-4-5-14(20)12-19-17(22)15-11-13(6-7-16(15)25-2)21(10-8-18)26(23)24/h6-7,11,14H,3-5,9-10,12H2,1-2H3,(H,19,22)(H,23,24)
InChIKeyXZQHOLHNPNKBBB-UHFFFAOYSA-N
XLogP1.38
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[ethylsulfonyl(methyl)amino]-2-methoxybenzamide
CID 12848777
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-propylbenzamide
CID 15167693
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxybenzamide;hydron;chloride
CID 45108246
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide
CID 16781423
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-methoxy-2H-benzotriazole-5-carboxamide
CID 92973518
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 42589509
N-[(1-ethylpyrrolidin-2-yl)methyl]-7-iodo-3-methoxynaphthalene-2-carboxamide
CID 14528112
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(methanesulfonamido)-2,4-dimethoxybenzamide
CID 12848761
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-3-iodo-6-methoxybenzamide
CID 5120
4-(dimethylamino)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-(propanoylamino)benzamide
CID 1379333
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine?
The IUPAC name of 2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine (CID 57060779) is 2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine.
What is the SMILES notation for 2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine?
The canonical SMILES for 2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine is CCN1CCCC1CNC(=O)c1cc(N(CC#N)S(=O)O)ccc1OC.
What is the InChIKey of 2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine?
The InChIKey is XZQHOLHNPNKBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-3-20-9-4-5-14(20)12-19-17(22)15-11-13(6-7-16(15)25-2)21(10-8-18)26(23)24/h6-7,11,14H,3-5,9-10,12H2,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine?
2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine has a molecular weight of 380.47 g/mol, XLogP of 1.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[cyanomethyl(sulfino)amino]-2-methoxybenzoyl]amino]methyl]-1-ethylpyrrolidine is sourced from PubChem (CID 57060779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).