N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide

C20H24N6O6S — CID 175727634

IUPACN-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide
SMILESCN1CCN(C[C@H]2COc3cc(S(=O)(=O)NC(=O)c4ccccn4)cc([N+](=O)[O-])c3N2)CC1
InChIInChI=1S/C20H24N6O6S/c1-24-6-8-25(9-7-24)12-14-13-32-18-11-15(10-17(26(28)29)19(18)22-14)33(30,31)23-20(27)16-4-2-3-5-21-16/h2-5,10-11,14,22H,6-9,12-13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyOYVKRBUMQOZZRY-AWEZNQCLSA-N
MW476.52 g/mol
LogP0.53
Rot. Bonds6

About N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide

N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide (PubChem CID 175727634) has the molecular formula C20H24N6O6S and a molecular weight of 476.52 g/mol. Its IUPAC name is N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide
PubChem CID175727634
Molecular FormulaC20H24N6O6S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC NameN-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide
SMILESCN1CCN(C[C@H]2COc3cc(S(=O)(=O)NC(=O)c4ccccn4)cc([N+](=O)[O-])c3N2)CC1
InChIInChI=1S/C20H24N6O6S/c1-24-6-8-25(9-7-24)12-14-13-32-18-11-15(10-17(26(28)29)19(18)22-14)33(30,31)23-20(27)16-4-2-3-5-21-16/h2-5,10-11,14,22H,6-9,12-13H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyOYVKRBUMQOZZRY-AWEZNQCLSA-N
XLogP0.53
TPSA147.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide?
The IUPAC name of N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide (CID 175727634) is N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide is CN1CCN(C[C@H]2COc3cc(S(=O)(=O)NC(=O)c4ccccn4)cc([N+](=O)[O-])c3N2)CC1.
What is the InChIKey of N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide?
The InChIKey is OYVKRBUMQOZZRY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N6O6S/c1-24-6-8-25(9-7-24)12-14-13-32-18-11-15(10-17(26(28)29)19(18)22-14)33(30,31)23-20(27)16-4-2-3-5-21-16/h2-5,10-11,14,22H,6-9,12-13H2,1H3,(H,23,27)/t14-/m0/s1.
What are the key properties of N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide?
N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide has a molecular weight of 476.52 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]pyridine-2-carboxamide is sourced from PubChem (CID 175727634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).