N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline

C20H30N4O5S — CID 129377648

IUPACN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NC[C@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C20H30N4O5S/c25-24(26)20-12-18(30(27,28)23-10-3-1-2-4-11-23)7-8-19(20)21-13-17-14-22-9-5-6-16(22)15-29-17/h7-8,12,16-17,21H,1-6,9-11,13-15H2/t16-,17-/m0/s1
InChIKeyZGTUNOKDHKFLPU-IRXDYDNUSA-N
MW438.55 g/mol
LogP2.43
Rot. Bonds6

About N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline

N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline (PubChem CID 129377648) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline.

Molecular Properties

Compound NameN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline
PubChem CID129377648
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC NameN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NC[C@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C20H30N4O5S/c25-24(26)20-12-18(30(27,28)23-10-3-1-2-4-11-23)7-8-19(20)21-13-17-14-22-9-5-6-16(22)15-29-17/h7-8,12,16-17,21H,1-6,9-11,13-15H2/t16-,17-/m0/s1
InChIKeyZGTUNOKDHKFLPU-IRXDYDNUSA-N
XLogP2.43
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-nitro-N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
CID 9187100
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CID 52500858
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-8-nitroisoquinolin-5-amine
CID 98846267
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-methyl-3-nitroaniline
CID 79082023
4-morpholin-4-ylsulfonyl-2-nitro-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 9187073
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N-(2-methylpropyl)-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 9281950
2-[4-[[4-(azepan-1-ylsulfonyl)-2-nitroanilino]methyl]piperidin-1-yl]acetonitrile
CID 71854386
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-methyl-3-nitropyridin-2-amine
CID 79035479
2-[4-(azepan-1-ylsulfonyl)-2-nitroanilino]-1-cyclopentylethanol
CID 133306935
(2-nitro-4-piperidin-1-ylsulfonylphenyl)hydrazine
CID 16775038
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CID 26441981

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline?
The IUPAC name of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline (CID 129377648) is N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline.
What is the SMILES notation for N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline?
The canonical SMILES for N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NC[C@H]1CN2CCC[C@H]2CO1.
What is the InChIKey of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline?
The InChIKey is ZGTUNOKDHKFLPU-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N4O5S/c25-24(26)20-12-18(30(27,28)23-10-3-1-2-4-11-23)7-8-19(20)21-13-17-14-22-9-5-6-16(22)15-29-17/h7-8,12,16-17,21H,1-6,9-11,13-15H2/t16-,17-/m0/s1.
What are the key properties of N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline?
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline has a molecular weight of 438.55 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-(azepan-1-ylsulfonyl)-2-nitroaniline is sourced from PubChem (CID 129377648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).